Related papers: How much does surface polymorphism influence the w…
We study surface effects in amorphous polymer systems by means of computer simulation. In the framework of molecular dynamics, we present two different methods to prepare such surfaces. {\em Free} surfaces are stabilized solely by…
It is established that liquid metals exhibit surface layering at the liquid-vapor interface, while dielectric simple systems, like those interacting through Lennard-Jones potentials, show a monotonic decay from the liquid density to that of…
We use a density functional approach to calculate the contact angle of the water model on a heterogeneous, graphite-like surface. The surface heterogeneity results from the pre-adsorption of a layer of spherical species. The pre-adsorbed…
Mechanical metamaterials leverage geometric design to achieve unconventional properties, such as high strength at low density, efficient wave guiding, and complex shape morphing. The ability to control shape changes builds on the complex…
Understanding the contact between solid surfaces is a long standing problem which has a strong impact on the physics of many processes such as adhesion, friction, lubrication and wear. Experimentally, the investigation of solid/solid…
Engineering wear models are generally empirical and lack connections to the physical processes of debris generation at the nanoscale to microscale. Here, we thus analyze wear particle formation for sliding interfaces in dry contact with…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
A detailed formulation for the effects of the surface integrity, i.e. surface topography, surface metallurgy, and surface mechanical properties, on the mechanics of ultra-thin films is proposed in the framework of linear elasticity. In this…
Curvature plays a central organizational role in active polymer dynamics. Using large-scale Langevin-dynamics simulations, we study active semiflexible filaments confined to smooth curved surfaces and map how curvature, bending rigidity,…
It has been hypothesized that liquid polyamorphism, the existence of multiple amorphous states in a single component substance, may be caused by molecular or supramolecular interconversion. A simple microscopic model [Caupin and Anisimov,…
Interfaces are a most common motif in complex systems. To understand how the presence of interfaces affect hydrophobic phenomena, we use molecular simulations and theory to study hydration of solutes at interfaces. The solutes range in size…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
We investigate theoretically the effects of interaction between an optical dipole (semiconductor quantum dot or molecule) and metal nanoparticles. The calculated absorption spectra of hybrid structures demonstrate strong effects of…
First-principles calculations of work function tuning induced by different chemical terminations on Si(100) surface are presented and discussed. We find that the presence of halogen atoms (I, Br, Cl, and F) leads to an increase of the work…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
Metal nanoparticle surfaces comprise of multiple planes with various atomic arrangements that interact with gases differently1,2. Identification of gas adsorption properties on all facets is an essential prerequisite for rational design of…
Even something as conceptually simple as adsorption of electronegative adatoms on metal surfaces, where repulsive lateral interactions are expected for obvious reasons, can lead to unanticipated behavior. In this context, we explain the…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…